0 B11R1.166 CC(=O)C1=NC=C(Br)C=C1Cl D79869 [0,0,0,0,0,0|4,0,0]=4 1 B11R1.166 CC1=C(B(O)O)C=CC(O)=N1 AC4577 [0,0,0,0,0,0|3,0,1]=4 2 B11R1.166 CC1=C(C(=O)O)C=NC(N)=N1 D79723 [0,0,0,0,0,0|4,0,0]=4 3 B11R1.166 CC1=CC(O)=C(B(O)O)C=C1 38167 [0,0,0,0,0,0|2,0,1]=3 4 B11R1.166 C[C@H](N)C1=C(O)C=C(F)C=C1 Y11759 [0,0,0,0,0,0|3,0,1]=4 5 B11R1.166 C[C@H](N)C1=C(O)C=C(F)C=C1 Y11760 [0,0,0,0,0,0|3,0,1]=4 6 B11R1.166 NC1=CC(F)=CN=C1C(=O)O P17500 [0,0,0,0,0,0|3,0,0]=3 7 B11R1.166 OB(O)C1=C(Br)C=C(F)C=C1 D71630 [0,0,0,0,0,0|3,0,1]=4 8 B10R1.13 CC(=O)C1=NN=C(O)C=C1 Y11094 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.13 NC(=O)C1=NC=C(O)N=C1 11939 [1,0,0,0,0,0|3,0,0]=4 10 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [1,0,0,0,0,0|2,0,1]=4 11 B10R1.25 CC1=CC(F)=C(C=O)N=C1 AT25473 [1,0,0,0,0,0|3,0,0]=4 12 B10R1.25 CC1=NC(N)=C(C=O)C=C1 78725 [1,0,0,0,0,0|3,0,0]=4 13 B10R1.25 O=CC1=C(Br)C=C(Cl)N=C1 CL0318 [1,0,0,0,0,0|3,0,0]=4 14 B10R1.25 O=CC1=C(Cl)C=C(F)N=C1 CL0320 [1,0,0,0,0,0|3,0,0]=4 15 B10R1.25 O=CC1=CN=C(Cl)C=C1F AC8394 [1,0,0,0,0,0|3,0,0]=4 16 B10R1.61 CC1=C(C(=O)O)C=NN=C1 37530 [1,0,0,0,0,0|3,0,0]=4 17 B10R1.61 C[C@H](N)C1=C(O)C=CC=C1 Y13669 [1,0,0,0,0,0|2,0,1]=4 18 B10R1.61 O=C(O)C1=C(F)C=NC=N1 P13931 [1,0,0,0,0,0|3,0,0]=4 19 B10R1.61 O=C(O)C1=C(S)C=CC=N1 D94966 [1,0,0,0,0,0|1,1,0]=3 20 B12R1.232 CC1=C(Br)C=C(C(=O)O)C(Cl)=N1 C72020 [0,1,0,0,0,0|3,0,0]=4 21 B12R1.232 CC1=CC(F)=C(N)C=C1C(=O)O AT14691 [0,1,0,0,0,0|2,0,0]=3 22 B12R1.232 CC1=CC(N)=C(C(=O)O)C=C1C 34919 [0,1,0,0,0,0|2,0,0]=3 23 B12R1.232 O=C(O)C1=C(Br)N=C(Br)C(Cl)=C1 C75592 [0,1,0,0,0,0|3,0,0]=4 24 B12R1.452 C#CC1=CC(Cl)=C(C(=O)O)C=C1 C74066 [0,1,0,0,0,0|2,0,0]=3 25 B12R1.452 C#CC1=CC(F)=C(C(=O)O)C=C1 C76347 [0,1,0,0,0,0|2,0,0]=3 26 B12R1.452 CC1=C(C(=O)O)C=CC(C=O)=C1 79034 [0,1,0,0,0,0|1,0,1]=3 27 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13671 [0,1,0,0,0,0|2,0,1]=4 28 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13674 [0,1,0,0,0,0|2,0,1]=4 29 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13965 [0,1,0,0,0,0|2,0,1]=4 30 B12R1.452 O=C(O)C1=C(F)C=C(CO)C=C1 Y13791 [0,1,0,0,0,0|1,0,0]=2 31 B12R1.893 CC(=O)C1=C(N)C(C)=C(O)C=C1 C11739 [0,1,0,0,0,0|2,0,0]=3 32 B12R1.893 CC1=C(C(=O)O)C=CC(O)=C1O CK2249 [0,1,0,0,0,0|1,0,0]=2 33 B12R1.893 CC1=C(N)C=CC(C(=O)O)=C1F W19342 [0,1,0,0,0,0|2,0,0]=3 34 B12R1.893 NC1=C(C(=O)O)C=CC(Br)=C1Cl 96226 [0,1,0,0,0,0|2,0,0]=3 35 B12R1.1000 CC1=CC(N)=CC(C)=C1C(=O)O 30817 [0,1,0,0,0,0|2,0,0]=3 36 B12R1.1000 CC1=CC(O)=C(C(=O)O)C(C)=N1 C74708 [0,1,0,0,0,0|2,0,0]=3 37 B12R1.1000 NC1=CC(Br)=CC(F)=C1C(=O)O 53929 [0,1,0,0,0,0|2,0,0]=3 38 B12R1.1000 O=C(O)C1=C(Cl)C=C(F)C=C1Cl 88028 [0,1,0,0,0,0|2,0,0]=3 39 B12R1.1703 COC(=O)C1=C(Br)C=C(C)C=N1 D79779 [0,1,0,0,0,0|3,0,0]=4 40 B12R1.1703 COC(=O)C1=C(Br)C=C(C)N=C1 AT25160 [0,1,0,0,0,0|3,0,0]=4 41 B12R1.1703 COC(=O)C1=C(Cl)C=C(O)C=N1 BL010140 [0,1,0,0,0,0|2,0,0]=3 42 B12R1.1703 COC(=O)C1=C(F)C=C(N)C=N1 79101 [0,1,0,0,0,0|3,0,0]=4 43 B12R1.1703 COC(=O)C1=C(N)N=C(C)C=C1 D82960 [0,1,0,0,0,0|3,0,0]=4 44 B12R1.1703 COC(=O)C1=CN=C(F)C=C1N D96958 [0,1,0,0,0,0|3,0,0]=4 45 B12R1.1703 COC(=O)C1=NC=C(C)C=C1N D96703 [0,1,0,0,0,0|3,0,0]=4 46 B12R1.1703 COC(=O)C1=NC=C(N)C=C1C P13246 [0,1,0,0,0,0|3,0,0]=4 47 B12R1.1703 N[C@@H](CO)C1=C(O)C=C(F)C=C1 Y11177 [0,1,0,0,0,0|2,0,1]=4 48 B12R2.612 CC1=CC2=C(C=C1)C(=O)CO2 Y14103 [0,0,0,1,0,0|2,0,0]=3 49 B12R2.612 CC1=CNC2=C1C=CC(O)=C2 P11527 [0,0,0,1,0,0|3,0,0]=4 50 B12R2.612 O=C1CCC2=C1C=CC(O)=N2 79948 [0,0,0,1,0,0|3,0,0]=4 51 B12R2.612 O=C1NCC2=C1C=CC(I)=C2 F17861 [0,0,0,1,0,0|3,0,0]=4 52 B12R2.612 OC1=CC2=C(C=C1)[C@@H](O)CC2 Y14104 [0,0,0,1,0,0|2,0,1]=4 53 B10R1.194 CC1=C(N)C(C(=O)O)=CS1 C76086 [0,0,0,0,1,0|3,0,0]=4 54 B12R1.233 O=C(O)CC1=CN=C(Cl)C=C1Cl W18894 [0,0,0,0,0,1|3,0,0]=4 55 B9R1.15 NC1=C(C=O)C=CN=C1 25684 [2,0,0,0,0,0|2,0,0]=4 56 B9R1.69 CN1C=C(O)C=CC1=O P17267 [2,0,0,0,0,0|2,0,0]=4 57 B11R1.3 C#CC1=CN=C(C(=O)O)C=C1 55104 [1,1,0,0,0,0|2,0,0]=4 58 B11R1.3 CC(=O)C1=CC=C(CN)C=C1 C76094 [1,1,0,0,0,0|2,0,0]=4 59 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 AT22917 [1,1,0,0,0,0|2,0,0]=4 60 B11R1.21 CC(=O)C1=CC(Cl)=C(C)C=C1 F20825 [1,1,0,0,0,0|2,0,0]=4 61 B11R1.21 CC1=C(F)C=C(C(=O)O)N=C1 W19243 [1,1,0,0,0,0|2,0,0]=4 62 B11R1.21 O=C(O)C1=CC=C(F)C(F)=N1 D74727 [1,1,0,0,0,0|2,0,0]=4 63 B11R1.21 O=C(O)C1=CC=C(O)C(=O)N1 O11445 [1,1,0,0,0,0|1,0,0]=3 64 B11R1.21 O=C(O)C1=NC(O)=C(O)N=C1 O11326 [1,1,0,0,0,0|2,0,0]=4 65 B11R1.37 COC1=C(CO)C=CC(N)=C1 D77124 [1,1,0,0,0,0|1,0,1]=4 66 B11R1.277 O=CC1=CC(Br)=C(Br)C=C1F FD10643 [1,1,0,0,0,0|2,0,0]=4 67 B11R1.277 O=CC1=CC(Cl)=C(Cl)C=C1F C90875 [1,1,0,0,0,0|2,0,0]=4 68 B11R1.278 O=CC1=C(O)C(F)=C(Br)C=C1 F53695 [1,1,0,0,0,0|1,0,0]=3 69 B11R1.464 CC1=CC(Br)=CC(O)=C1C=O C72676 [1,1,0,0,0,0|1,0,0]=3 70 B11R1.464 NC1=CC(Br)=CC(F)=C1C=O 53935 [1,1,0,0,0,0|2,0,0]=4 71 B11R1.464 O=CC1=C(Br)C=C(F)C=C1Cl AC4254 [1,1,0,0,0,0|2,0,0]=4 72 B11R1.156 CC1=CN=CC(C)=C1C(=O)O 35388 [1,1,0,0,0,0|2,0,0]=4 73 B11R1.156 O=C(O)C1=C(F)C=CN=C1F Y14730 [1,1,0,0,0,0|2,0,0]=4 74 B11R1.156 O=C(O)C1=C(F)C=CN=C1O C73448 [1,1,0,0,0,0|1,0,0]=3 75 B11R1.156 OB(O)C1=C(O)C=CC=C1O 24193 [1,1,0,0,0,0|1,0,1]=4 76 B11R1.159 CC(=O)C1=C(Br)C(C)=CC=C1 D82779 [1,1,0,0,0,0|2,0,0]=4 77 B11R1.159 CC1=C(C(=O)O)C=CN=C1Br D72094 [1,1,0,0,0,0|2,0,0]=4 78 B11R1.159 O=C(O)C1=C(O)C(F)=NC=C1 D94423 [1,1,0,0,0,0|1,0,0]=3 79 B11R1.167 CN1C=CC(=O)C(C(=O)O)=C1 AT13146 [1,1,0,0,0,0|1,0,1]=4 80 B11R1.167 NC1=CC(C(=O)O)=C(N)C=C1 D77186 [1,1,0,0,0,0|1,0,0]=3 81 B13R1.163 CC1=CC(F)=C([C@@H](N)C(=O)O)C=C1 D85216 [0,1,0,0,0,1|2,0,0]=4 82 B13R1.163 N[C@@H](C(=O)O)C1=C(Br)C=C(F)C=C1 Y11189 [0,1,0,0,0,1|2,0,0]=4 83 B13R1.163 N[C@@H](C(=O)O)C1=C(Br)C=C(F)C=C1 Y11225 [0,1,0,0,0,1|2,0,0]=4 84 B13R1.163 N[C@@H](C(=O)O)C1=C(F)C=C(F)C=C1 Y11437 [0,1,0,0,0,1|2,0,0]=4 85 B13R1.3528 O=C(O)CC1=C(F)C(F)=C(Br)C=C1 79587 [0,1,0,0,0,1|2,0,0]=4 86 B13R1.99 CCC1=CC(CC)=C(C(=O)O)C=C1 W11605 [0,2,0,0,0,0|2,0,0]=4 87 B13R1.99 COC1=CC(CO)=C(C(=O)O)C=C1 E70274 [0,2,0,0,0,0|0,0,0]=2 88 B13R1.315 COC1=CC(Cl)=CC(F)=C1C(=O)O C71301 [0,2,0,0,0,0|1,0,0]=3 89 B13R1.356 COCC1=CC(Cl)=CN=C1C(=O)O 55142 [0,2,0,0,0,0|2,0,0]=4 90 B13R1.2065 COC(=O)C1=C(C=O)C=C(Cl)C=C1 D76427 [0,2,0,0,0,0|1,0,1]=4 91 B13R1.2398 COC1=CC(C)=C(S)C=C1C(=O)O C11761 [0,2,0,0,0,0|1,0,0]=3 92 B13R1.651 COC1=CC(C(C)=O)=C(O)C=C1O W15328 [0,2,0,0,0,0|1,0,0]=3 93 B13R1.652 COC1=C(F)C=C(C(=O)O)C(N)=C1 P13471 [0,2,0,0,0,0|1,0,0]=3 94 B13R1.652 COC1=CC(N)=C(C(=O)O)N=C1Cl D79344 [0,2,0,0,0,0|2,0,0]=4 95 B13R1.1807 COC(=O)C1=CC(Br)=C(C)C=C1N 89894 [0,2,0,0,0,0|2,0,0]=4 96 B13R1.1807 COC(=O)C1=CC(Cl)=C(N)C=C1O AC3675 [0,2,0,0,0,0|1,0,0]=3 97 B13R1.1807 COC(=O)C1=CC(F)=C(F)C=C1C 55839 [0,2,0,0,0,0|2,0,0]=4 98 B13R1.1807 COC(=O)C1=CC(F)=C(O)N=C1O W18691 [0,2,0,0,0,0|1,0,0]=3 99 B13R1.2811 CC1=C(Br)C=C(C(=O)O)C(N)=C1C W19687 [0,2,0,0,0,0|2,0,0]=4 100 B13R1.95 COC(=O)C1=C(N)N=C(OC)C=C1 F53788 [0,2,0,0,0,0|2,0,0]=4 101 B13R1.120 CC(=O)C1=C(O)C=C(C(=O)O)C=C1 D72155 [0,2,0,0,0,0|1,0,0]=3 102 B13R1.120 C[C@H](N)C1=CC(F)=C(C(=O)O)C=C1 Y10798 [0,2,0,0,0,0|2,0,0]=4 103 B13R1.428 N#CC1=CC(Cl)=C(C(=O)O)C(F)=C1 CS2643 [0,2,0,0,0,0|2,0,0]=4 104 B13R1.3096 N#CC1=CC=C(C(=O)O)C(F)=C1F F12228 [0,2,0,0,0,0|2,0,0]=4 105 B11R2.36 OC1=CC2=C(C=C1)COC2 D78662 [1,0,0,1,0,0|1,0,1]=4 106 B13R2.5179 O=C1COCC2=C1C=CC(Br)=C2 71881 [0,1,0,1,0,0|2,0,0]=4 107 B13R2.2130 O=C1NCC2=C1C=CC(CO)=C2 F17814 [0,1,0,1,0,0|2,0,0]=4 108 B13R2.5180 O=C1NOC2=C1C=CC(F)=C2F W15602 [0,1,0,1,0,0|2,0,0]=4 109 B9R1.35 O=C(O)C1=CC(Cl)=CO1 P20559 [1,0,0,0,1,0|2,0,0]=4 110 B9R1.35 O=C(O)C1=CC(F)=CN1 W11739 [1,0,0,0,1,0|2,0,0]=4 111 B11R1.20 O=C(O)CC1=CN=C(Br)C=C1 AB22208 [1,0,0,0,0,1|2,0,0]=4 112 B11R1.86 NC1=CC=CN=C1CC(=O)O D96389 [1,0,0,0,0,1|2,0,0]=4 113 B11R1.86 O=C(O)CC1=C(Cl)C=CC=N1 AT11209 [1,0,0,0,0,1|2,0,0]=4 114 B11R1.74 CC1=CC(C(=O)O)=NC(C)=C1 Y10195 [0,0,0,0,1,1|2,0,0]=4